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Physical and Chemical Properties in Diffusion of Bentonite and Micro/Macro Analysis

膨润土扩散理化性质及微观/宏观分析

基本信息

批准号：
14350256
负责人：
ICHIKAWA Yasuaki
金额：
$ 7.36万
依托单位：
Nagoya University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2002
资助国家：
日本
起止时间：
2002 至 2005
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-14350256/
关键词：
toxic waste isolation technology bentonite micro-structure diffusion molecular dynamics micro and macro homogenization analysis

项目摘要

For waste management of toxic materials it is keenly required to understand the true physical and chemical process of the transport phenomena and to improve reliability of the safety assessment, since any conventional methods based on experimental models involve difficulty to estimate the robustness. In order to solve this difficulty we start with the molecular dynamics (MD) simulation method for understanding the molecular-based fundamental properties such as an ionic state and diffusion characteristics of hydrated smectite clay minerals, and we extend the microscale properties to the macroscale behaviors by applying the multiscale homogenization analysis (HA) method.In the MD simulation we precisely simulated the molecular behaviors of cations and H_2O in the neighborhood of a clay mineral. In FY2002 the swelling property and diffusivity of interlayer cations, Cs and Ca, were calculated. In FY2003 the interatomic potential model was improved, and the diffusivity of several interlayer cations were calculated. In FY2004 the interatomic potential model was further improved, and the swelling and diffusive properties became more realistic. Then the coordination number of cations were calculated. In FY2005 properties of kaolinite were calculated.A microscopic image is important to specify micro/macro behavior of bentonite. In FY2002 we observed microstructures of bentonite by using a confocal laser scanning microscope (LSM). In FY2003 based on the knowledge of the local material properties obtained by MD and the microscopic observation we simulated the micro-/macro-behavior of diffusion experiments of the bentonite which included the microscale adsorption characteristics at the edges of clay minerals by using a HA method. In FY2004 the HA model including micro-sorption was improved. In FY2005 microscale properties of mudstone were discussed.

对于有毒物质的废物管理，迫切需要了解运输现象的真实物理和化学过程，并提高安全评估的可靠性，因为任何基于实验模型的传统方法都难以估计鲁棒性。为了解决这一难题，我们从分子动力学（MD）模拟方法开始，以了解水合蒙皂石粘土矿物的离子状态和扩散特性等基于分子的基本性质，在分子动力学模拟中，我们精确地模拟了阳离子和H_2 O_3的分子行为，并利用多尺度均匀化分析（HA）方法将微观行为扩展到宏观行为。在FY 2002中计算了层间阳离子Cs和Ca的溶胀性和扩散系数。在2003财年中，改进了原子间相互作用势模型，并计算了几种层间阳离子的扩散系数。在2004财政年度，原子间相互作用势模型得到进一步改进，溶胀和扩散特性变得更加真实。计算了阳离子的配位数。2005财年计算了高岭石的性质。显微图像对于指定膨润土的微观/宏观行为很重要。在2002财政年度，我们使用共聚焦激光扫描显微镜（LSM）观察了膨润土的微观结构。在2003财年，基于MD和微观观察获得的局部材料性质的知识，我们用HA方法模拟了膨润土扩散实验的微观/宏观行为，其中包括粘土矿物边缘的微观吸附特性。在2004财政年度，包括微吸附在内的HA模型得到了改进。在2005财年，讨论了泥岩的微观特性。